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Sigma-Aldrich

4-Heptanone

98%

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Synonym(s):
Butyrone, Dipropyl ketone
Linear Formula:
(CH3CH2CH2)2CO
CAS Number:
123-19-3
Molecular Weight:
114.19
Beilstein/REAXYS Number:
1699049
EC Number:
204-608-9
MDL number:
MFCD00009403
UNSPSC Code:
12352100
PubChem Substance ID:
24846552
NACRES:
NA.22

vapor density

3.93 (vs air)

Quality Level

100

vapor pressure

5.2 mmHg ( 20 °C)

assay

98%

refractive index

n20/D 1.407 (lit.)

bp

145 °C (lit.)

mp

−33 °C (lit.)

solubility

H2O: insoluble
alcohol: soluble
diethyl ether: soluble

density

0.817 g/mL at 25 °C (lit.)

SMILES string

CCCC(=O)CCC

InChI

1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

InChI key

HCFAJYNVAYBARA-UHFFFAOYSA-N

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General description

4-Heptanone is a volatile constituent of human urine.

Application

4-Heptanone was used in the quantitative analysis of 4-Heptanone in urine samples by gas chromatography-mass spectrometry. 4-Heptanone was used to evaluate the enantioselectivity and catalytic ability of the 4-hydroxyacetophenone monooxygenase from Pseudomonas fluorescens ACB.

Biochem/physiol Actions

4-Heptanone is the major β-oxidation metabolite of di (2-ethylhexyl) phthalate (plasticizer used in plyvinyl chloride products) in humans.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

hcodes

H226,H332

Hazard Classifications

Acute Tox. 4 Inhalation - Flam. Liq. 3

wgk_germany

WGK 2

flash_point_f

120.2 °F

flash_point_c

49 °C

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Hans Günther Wahl et al.
Nephrology, dialysis, transplantation : official publication of the European Dialysis and Transplant Association - European Renal Association, 19(10), 2576-2583 (2004-07-29)
There is an ongoing discussion about the risks of di(2-ethylhexyl) phthalate (DEHP) exposure for the general population as well as for specific subgroups in various medical settings. Haemodialysis patients certainly belong to the group with the highest exposure taking into
Nanne M Kamerbeek et al.
Applied and environmental microbiology, 69(1), 419-426 (2003-01-07)
The 4-hydroxyacetophenone monooxygenase (HAPMO) from Pseudomonas fluorescens ACB catalyzes NADPH- and oxygen-dependent Baeyer-Villiger oxidation of 4-hydroxyacetophenone to the corresponding acetate ester. Using the purified enzyme from recombinant Escherichia coli, we found that a broad range of carbonylic compounds that are
Ingrid Kohl et al.
Journal of breath research, 7(1), 017110-017110 (2013-03-01)
We report on the search for low molecular weight molecules-possibly accumulated in the bloodstream and body-in the exhaled breath of uremic patients with kidney malfunction. We performed non-invasive analysis of the breath gas of 96 patients shortly before and several
V Walker et al.
Clinica chimica acta; international journal of clinical chemistry, 306(1-2), 51-61 (2001-04-03)
4-Heptanone is a common volatile constituent of human urine and is of unknown origin. We hypothesised that it arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticisers, similar to formation of 3-heptanone from valproic acid. We investigated urine
A Costa et al.
Metabolism: clinical and experimental, 51(3), 372-375 (2002-03-12)
High uric acid concentration is a common finding in subjects with risk factors for cardiovascular disease (CVD), including some characteristics of the metabolic syndrome. However, its exact role in this setting and in the progression to type 2 diabetes mellitus
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